tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride

C9H12Cl3N9O9 — CID 66629355

IUPACtris(1,3,5-triazinane-2,4,6-trione);trihydrochloride
SMILESCl.Cl.Cl.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/3C3H3N3O3.3ClH/c3*7-1-4-2(8)6-3(9)5-1;;;/h3*(H3,4,5,6,7,8,9);3*1H
InChIKeyBHWMGTUPNWNRTN-UHFFFAOYSA-N
MW496.61 g/mol
LogP-5.48
Rot. Bonds

About tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride

tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride (PubChem CID 66629355) has the molecular formula C9H12Cl3N9O9 and a molecular weight of 496.61 g/mol. Its IUPAC name is tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride.

Molecular Properties

Compound Nametris(1,3,5-triazinane-2,4,6-trione);trihydrochloride
PubChem CID66629355
Molecular FormulaC9H12Cl3N9O9
Molecular Weight496.61 g/mol
Exact Mass494.98
IUPAC Nametris(1,3,5-triazinane-2,4,6-trione);trihydrochloride
SMILESCl.Cl.Cl.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/3C3H3N3O3.3ClH/c3*7-1-4-2(8)6-3(9)5-1;;;/h3*(H3,4,5,6,7,8,9);3*1H
InChIKeyBHWMGTUPNWNRTN-UHFFFAOYSA-N
XLogP-5.48
TPSA295.74 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 5-5.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

CID 67216418
CID 67216418
CID 69723419
CID 69723419
CID 70532837
CID 70532837
Isocyanic acid;tris(1,3,5-triazinane-2,4,6-trione)
CID 175040889
Tris(1,3,5-triazinane-2,4,6-trione);trichloride
CID 23616476

Frequently Asked Questions

What is the IUPAC name of tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride?
The IUPAC name of tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride (CID 66629355) is tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride.
What is the SMILES notation for tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride?
The canonical SMILES for tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride is Cl.Cl.Cl.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride?
The InChIKey is BHWMGTUPNWNRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H3N3O3.3ClH/c3*7-1-4-2(8)6-3(9)5-1;;;/h3*(H3,4,5,6,7,8,9);3*1H.
What are the key properties of tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride?
tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride has a molecular weight of 496.61 g/mol, XLogP of -5.48, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3,5-triazinane-2,4,6-trione);trihydrochloride is sourced from PubChem (CID 66629355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).